# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5ee16415-532b-408f-b4b1-ff75ceb12ca6/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Ba2GeAs2 / P2_1/c (14) / materials id 8195](https://mdr.nims.go.jp/datasets/1a098529-757f-4720-a614-a8a8e21066a7) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.696114860000000, 0.000000000000000, 0.005962840000000 ] # a - [ 0.000000000000000, 9.623535680000000, 0.000000000000000 ] # b - [ -2.100805940000000, 0.000000000000000, 7.327362830000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.359556580000000, 0.535144220000000, 0.976716040000000 ] mass: 72.640000 - symbol: Ge # 2 coordinates: [ 0.359556580000000, 0.964855780000000, 0.476716040000000 ] mass: 72.640000 - symbol: Ge # 3 coordinates: [ 0.640443420000000, 0.464855780000000, 0.023283960000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.640443420000000, 0.035144220000000, 0.523283960000000 ] mass: 72.640000 - symbol: As # 5 coordinates: [ 0.756067500000000, 0.398264500000000, 0.335282590000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.764513770000000, 0.600171070000000, 0.834206950000000 ] mass: 74.921600 - symbol: As # 7 coordinates: [ 0.235486230000000, 0.399828930000000, 0.165793050000000 ] mass: 74.921600 - symbol: As # 8 coordinates: [ 0.764513770000000, 0.899828930000000, 0.334206950000000 ] mass: 74.921600 - symbol: As # 9 coordinates: [ 0.243932500000000, 0.898264500000000, 0.164717410000000 ] mass: 74.921600 - symbol: As # 10 coordinates: [ 0.243932500000000, 0.601735500000000, 0.664717410000000 ] mass: 74.921600 - symbol: As # 11 coordinates: [ 0.756067500000000, 0.101735500000000, 0.835282590000000 ] mass: 74.921600 - symbol: As # 12 coordinates: [ 0.235486230000000, 0.100171070000000, 0.665793050000000 ] mass: 74.921600 - symbol: Ba # 13 coordinates: [ 0.480484820000000, 0.337908160000000, 0.602455000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.519515180000000, 0.837908160000000, 0.897545000000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.519515180000000, 0.662091840000000, 0.397545000000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.480484820000000, 0.162091840000000, 0.102455000000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.998320410000000, 0.140646010000000, 0.243916090000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.001679590000000, 0.640646010000000, 0.256083910000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.001679590000000, 0.859353990000000, 0.756083910000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.998320410000000, 0.359353990000000, 0.743916090000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.114971278853456, 0.000000000000000, 0.032963066132858 ] # a* - [ 0.000000000000000, 0.103911912757620, 0.000000000000000 ] # b* - [ -0.000093560992721, 0.000000000000000, 0.136447923994879 ] # c*unit_cell: lattice: - [ 8.696114860000000, 0.000000000000000, 0.005962840000000 ] # a - [ 0.000000000000000, 9.623535680000000, 0.000000000000000 ] # b - [ -2.100805940000000, 0.000000000000000, 7.327362830000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.359556580000000, 0.535144220000000, 0.976716040000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.359556580000000, 0.964855780000000, 0.476716040000000 ] mass: 72.640000 reduced_to: 2 - symbol: Ge # 3 coordinates: [ 0.640443420000000, 0.464855780000000, 0.023283960000000 ] mass: 72.640000 reduced_to: 3 - symbol: Ge # 4 coordinates: [ 0.640443420000000, 0.035144220000000, 0.523283960000000 ] mass: 72.640000 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.756067500000000, 0.398264500000000, 0.335282590000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.764513770000000, 0.600171070000000, 0.834206950000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.235486230000000, 0.399828930000000, 0.165793050000000 ] mass: 74.921600 reduced_to: 7 - symbol: As # 8 coordinates: [ 0.764513770000000, 0.899828930000000, 0.334206950000000 ] mass: 74.921600 reduced_to: 8 - symbol: As # 9 coordinates: [ 0.243932500000000, 0.898264500000000, 0.164717410000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.243932500000000, 0.601735500000000, 0.664717410000000 ] mass: 74.921600 reduced_to: 10 - symbol: As # 11 coordinates: [ 0.756067500000000, 0.101735500000000, 0.835282590000000 ] mass: 74.921600 reduced_to: 11 - symbol: As # 12 coordinates: [ 0.235486230000000, 0.100171070000000, 0.665793050000000 ] mass: 74.921600 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.480484820000000, 0.337908160000000, 0.602455000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.519515180000000, 0.837908160000000, 0.897545000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.519515180000000, 0.662091840000000, 0.397545000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.480484820000000, 0.162091840000000, 0.102455000000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.998320410000000, 0.140646010000000, 0.243916090000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.001679590000000, 0.640646010000000, 0.256083910000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.001679590000000, 0.859353990000000, 0.756083910000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.998320410000000, 0.359353990000000, 0.743916090000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 17.392229720000000, 0.000000000000000, 0.011925680000000 ] # a - [ 0.000000000000000, 9.623535680000000, 0.000000000000000 ] # b - [ -4.201611880000000, 0.000000000000000, 14.654725660000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.179778290000000, 0.535144220000000, 0.488358020000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.679778290000000, 0.535144220000000, 0.488358020000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.179778290000000, 0.535144220000000, 0.988358020000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.679778290000000, 0.535144220000000, 0.988358020000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.179778290000000, 0.964855780000000, 0.238358020000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.679778290000000, 0.964855780000000, 0.238358020000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 7 coordinates: [ 0.179778290000000, 0.964855780000000, 0.738358020000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 8 coordinates: [ 0.679778290000000, 0.964855780000000, 0.738358020000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 9 coordinates: [ 0.320221710000000, 0.464855780000000, 0.011641980000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.820221710000000, 0.464855780000000, 0.011641980000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 11 coordinates: [ 0.320221710000000, 0.464855780000000, 0.511641980000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 12 coordinates: [ 0.820221710000000, 0.464855780000000, 0.511641980000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 13 coordinates: [ 0.320221710000000, 0.035144220000000, 0.261641980000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 14 coordinates: [ 0.820221710000000, 0.035144220000000, 0.261641980000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 15 coordinates: [ 0.320221710000000, 0.035144220000000, 0.761641980000000 ] mass: 72.640000 reduced_to: 13 - symbol: Ge # 16 coordinates: [ 0.820221710000000, 0.035144220000000, 0.761641980000000 ] mass: 72.640000 reduced_to: 13 - symbol: As # 17 coordinates: [ 0.378033750000000, 0.398264500000000, 0.167641295000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 18 coordinates: [ 0.878033750000000, 0.398264500000000, 0.167641295000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 19 coordinates: [ 0.378033750000000, 0.398264500000000, 0.667641295000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 20 coordinates: [ 0.878033750000000, 0.398264500000000, 0.667641295000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 21 coordinates: [ 0.382256885000000, 0.600171070000000, 0.417103475000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 22 coordinates: [ 0.882256885000000, 0.600171070000000, 0.417103475000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 23 coordinates: [ 0.382256885000000, 0.600171070000000, 0.917103475000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 24 coordinates: [ 0.882256885000000, 0.600171070000000, 0.917103475000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 25 coordinates: [ 0.117743115000000, 0.399828930000000, 0.082896525000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.617743115000000, 0.399828930000000, 0.082896525000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 27 coordinates: [ 0.117743115000000, 0.399828930000000, 0.582896525000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 28 coordinates: [ 0.617743115000000, 0.399828930000000, 0.582896525000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 29 coordinates: [ 0.382256885000000, 0.899828930000000, 0.167103475000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 30 coordinates: [ 0.882256885000000, 0.899828930000000, 0.167103475000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 31 coordinates: [ 0.382256885000000, 0.899828930000000, 0.667103475000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 32 coordinates: [ 0.882256885000000, 0.899828930000000, 0.667103475000000 ] mass: 74.921600 reduced_to: 29 - symbol: As # 33 coordinates: [ 0.121966250000000, 0.898264500000000, 0.082358705000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 34 coordinates: [ 0.621966250000000, 0.898264500000000, 0.082358705000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 35 coordinates: [ 0.121966250000000, 0.898264500000000, 0.582358705000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 36 coordinates: [ 0.621966250000000, 0.898264500000000, 0.582358705000000 ] mass: 74.921600 reduced_to: 33 - symbol: As # 37 coordinates: [ 0.121966250000000, 0.601735500000000, 0.332358705000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 38 coordinates: [ 0.621966250000000, 0.601735500000000, 0.332358705000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 39 coordinates: [ 0.121966250000000, 0.601735500000000, 0.832358705000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 40 coordinates: [ 0.621966250000000, 0.601735500000000, 0.832358705000000 ] mass: 74.921600 reduced_to: 37 - symbol: As # 41 coordinates: [ 0.378033750000000, 0.101735500000000, 0.417641295000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 42 coordinates: [ 0.878033750000000, 0.101735500000000, 0.417641295000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 43 coordinates: [ 0.378033750000000, 0.101735500000000, 0.917641295000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 44 coordinates: [ 0.878033750000000, 0.101735500000000, 0.917641295000000 ] mass: 74.921600 reduced_to: 41 - symbol: As # 45 coordinates: [ 0.117743115000000, 0.100171070000000, 0.332896525000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 46 coordinates: [ 0.617743115000000, 0.100171070000000, 0.332896525000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 47 coordinates: [ 0.117743115000000, 0.100171070000000, 0.832896525000000 ] mass: 74.921600 reduced_to: 45 - symbol: As # 48 coordinates: [ 0.617743115000000, 0.100171070000000, 0.832896525000000 ] mass: 74.921600 reduced_to: 45 - symbol: Ba # 49 coordinates: [ 0.240242410000000, 0.337908160000000, 0.301227500000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.740242410000000, 0.337908160000000, 0.301227500000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 51 coordinates: [ 0.240242410000000, 0.337908160000000, 0.801227500000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 52 coordinates: [ 0.740242410000000, 0.337908160000000, 0.801227500000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 53 coordinates: [ 0.259757590000000, 0.837908160000000, 0.448772500000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 54 coordinates: [ 0.759757590000000, 0.837908160000000, 0.448772500000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 55 coordinates: [ 0.259757590000000, 0.837908160000000, 0.948772500000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 56 coordinates: [ 0.759757590000000, 0.837908160000000, 0.948772500000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 57 coordinates: [ 0.259757590000000, 0.662091840000000, 0.198772500000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 58 coordinates: [ 0.759757590000000, 0.662091840000000, 0.198772500000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 59 coordinates: [ 0.259757590000000, 0.662091840000000, 0.698772500000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 60 coordinates: [ 0.759757590000000, 0.662091840000000, 0.698772500000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 61 coordinates: [ 0.240242410000000, 0.162091840000000, 0.051227500000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 62 coordinates: [ 0.740242410000000, 0.162091840000000, 0.051227500000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 63 coordinates: [ 0.240242410000000, 0.162091840000000, 0.551227500000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 64 coordinates: [ 0.740242410000000, 0.162091840000000, 0.551227500000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 65 coordinates: [ 0.499160205000000, 0.140646010000000, 0.121958045000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 66 coordinates: [ 0.999160205000000, 0.140646010000000, 0.121958045000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 67 coordinates: [ 0.499160205000000, 0.140646010000000, 0.621958045000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 68 coordinates: [ 0.999160205000000, 0.140646010000000, 0.621958045000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 69 coordinates: [ 0.000839795000000, 0.640646010000000, 0.128041955000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.500839795000000, 0.640646010000000, 0.128041955000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.000839795000000, 0.640646010000000, 0.628041955000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.500839795000000, 0.640646010000000, 0.628041955000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.000839795000000, 0.859353990000000, 0.378041955000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.500839795000000, 0.859353990000000, 0.378041955000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.000839795000000, 0.859353990000000, 0.878041955000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.500839795000000, 0.859353990000000, 0.878041955000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.499160205000000, 0.359353990000000, 0.371958045000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.999160205000000, 0.359353990000000, 0.371958045000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.499160205000000, 0.359353990000000, 0.871958045000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.999160205000000, 0.359353990000000, 0.871958045000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (Ge) - [ 1.092692860000000, 0.541555260000000, -0.181428670000000 ] - [ -0.116327070000000, 0.363347800000000, -1.122183970000000 ] - [ -0.246893350000000, -1.095894140000000, 1.824085150000000 ]- # 2 (Ge) - [ 1.092692860000000, -0.541555260000000, -0.181428670000000 ] - [ 0.116327070000000, 0.363347800000000, 1.122183970000000 ] - [ -0.246893350000000, 1.095894140000000, 1.824085150000000 ]- # 3 (Ge) - [ 1.092692860000000, 0.541555260000000, -0.181428670000000 ] - [ -0.116327070000000, 0.363347800000000, -1.122183970000000 ] - [ -0.246893350000000, -1.095894140000000, 1.824085150000000 ]- # 4 (Ge) - [ 1.092692860000000, -0.541555260000000, -0.181428670000000 ] - [ 0.116327070000000, 0.363347800000000, 1.122183970000000 ] - [ -0.246893350000000, 1.095894140000000, 1.824085150000000 ]- # 5 (As) - [ -2.651453580000000, 0.086254740000000, -0.728765610000000 ] - [ 0.162660520000000, -2.670342900000000, 0.802035140000000 ] - [ -0.478100860000000, 0.318426540000000, -3.595340310000000 ]- # 6 (As) - [ -3.344659660000000, -0.779140930000000, 0.410050010000000 ] - [ -0.358708530000000, -2.852353350000000, 0.164901850000000 ] - [ 0.148408980000000, 0.176250080000000, -2.922414830000000 ]- # 7 (As) - [ -3.344659660000000, -0.779140930000000, 0.410050010000000 ] - [ -0.358708530000000, -2.852353350000000, 0.164901850000000 ] - [ 0.148408980000000, 0.176250080000000, -2.922414830000000 ]- # 8 (As) - [ -3.344659660000000, 0.779140930000000, 0.410050010000000 ] - [ 0.358708530000000, -2.852353350000000, -0.164901850000000 ] - [ 0.148408980000000, -0.176250080000000, -2.922414830000000 ]- # 9 (As) - [ -2.651453580000000, -0.086254740000000, -0.728765610000000 ] - [ -0.162660520000000, -2.670342900000000, -0.802035140000000 ] - [ -0.478100860000000, -0.318426540000000, -3.595340310000000 ]- # 10 (As) - [ -2.651453580000000, 0.086254740000000, -0.728765610000000 ] - [ 0.162660520000000, -2.670342900000000, 0.802035140000000 ] - [ -0.478100860000000, 0.318426540000000, -3.595340310000000 ]- # 11 (As) - [ -2.651453580000000, -0.086254740000000, -0.728765610000000 ] - [ -0.162660520000000, -2.670342900000000, -0.802035140000000 ] - [ -0.478100860000000, -0.318426540000000, -3.595340310000000 ]- # 12 (As) - [ -3.344659660000000, 0.779140930000000, 0.410050010000000 ] - [ 0.358708530000000, -2.852353350000000, -0.164901850000000 ] - [ 0.148408980000000, -0.176250080000000, -2.922414830000000 ]- # 13 (Ba) - [ 0.704453340000000, 0.011241690000000, -0.280466800000000 ] - [ 0.144178860000000, 2.498439450000000, -0.386618150000000 ] - [ 0.002320900000000, 0.112638400000000, 1.711662980000000 ]- # 14 (Ba) - [ 0.704453340000000, -0.011241690000000, -0.280466800000000 ] - [ -0.144178860000000, 2.498439450000000, 0.386618150000000 ] - [ 0.002320900000000, -0.112638400000000, 1.711662980000000 ]- # 15 (Ba) - [ 0.704453340000000, 0.011241690000000, -0.280466800000000 ] - [ 0.144178860000000, 2.498439450000000, -0.386618150000000 ] - [ 0.002320900000000, 0.112638400000000, 1.711662980000000 ]- # 16 (Ba) - [ 0.704453340000000, -0.011241690000000, -0.280466800000000 ] - [ -0.144178860000000, 2.498439450000000, 0.386618150000000 ] - [ 0.002320900000000, -0.112638400000000, 1.711662980000000 ]- # 17 (Ba) - [ 4.198967030000000, 0.391358780000000, 0.780611060000000 ] - [ 0.090015670000000, 2.660908990000000, -0.140626540000000 ] - [ 0.574264320000000, -0.728180190000000, 2.982007020000000 ]- # 18 (Ba) - [ 4.198967030000000, -0.391358780000000, 0.780611060000000 ] - [ -0.090015670000000, 2.660908990000000, 0.140626540000000 ] - [ 0.574264320000000, 0.728180190000000, 2.982007020000000 ]- # 19 (Ba) - [ 4.198967030000000, 0.391358780000000, 0.780611060000000 ] - [ 0.090015670000000, 2.660908990000000, -0.140626540000000 ] - [ 0.574264320000000, -0.728180190000000, 2.982007020000000 ]- # 20 (Ba) - [ 4.198967030000000, -0.391358780000000, 0.780611060000000 ] - [ -0.090015670000000, 2.660908990000000, 0.140626540000000 ] - [ 0.574264320000000, 0.728180190000000, 2.982007020000000 ]dielectric_constant: - 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